ソフトウェア

https://www.q-chem.com/qchem-website/releaselog_51.html

Release log for Q-Chem 5.1

・August 1, 2018 (5.1.1 Release)

New features and methods
– RASCI-srDFT method (A. Carreras, D. Casanova)
– wB97M(2) density functional (N. Mardirossian, M. Head-Gordon)
Improvements and bugfixes
– Improved shared memory parallel performance of large DFT frequency jobs
– Improved performance of GPU-accelerated SCF calculations due to an upgrade to BrianQC 0.7
– Improved implementation of the TPSS density functional to prevent numerical issues
– Improved parametrization in the MBD-vdW method (D. Barton)
– Resolved an issue that caused some DFT frequency jobs with implicit solvent to crash
– Resolved an issue that caused crashes in some geometry optimization jobs with linear dependencies in the basis set
– Resolved an issue in the implementation of the SVP-CMIRS model
– Resolved an issue that caused some calculations to crash on macOS when loading basis set information
– Resolved an issue that caused some ASCI calculations to crash